USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 165:sc= 0 (180deg=-0.321) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 SER OG : rot 180:sc=0.000308 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 CYS SG : rot 180:sc= 0 USER MOD Single : A 186 THR OG1 : rot 93:sc= 1.27 USER MOD Single : A 190 SER OG : rot 180:sc= 0.0019 USER MOD Single : A 193 GLN : amide:sc= 0.275 X(o=0.27,f=-0.072) USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.465 -5.394 -10.937 1.00 0.00 N ATOM 2 CA LYS A 1 -16.270 -4.620 -10.467 1.00 0.00 C ATOM 3 C LYS A 1 -16.699 -3.249 -9.911 1.00 0.00 C ATOM 4 O LYS A 1 -16.374 -2.210 -10.461 1.00 0.00 O ATOM 5 CB LYS A 1 -15.331 -4.476 -11.681 1.00 0.00 C ATOM 6 CG LYS A 1 -16.063 -3.884 -12.898 1.00 0.00 C ATOM 7 CD LYS A 1 -15.050 -3.251 -13.861 1.00 0.00 C ATOM 8 CE LYS A 1 -15.264 -1.733 -13.922 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.674 -1.290 -15.221 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.152 -6.189 -11.531 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.987 -5.760 -10.115 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.086 -4.771 -11.492 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.757 -5.134 -9.654 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.489 -3.837 -11.416 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.921 -5.452 -11.942 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.625 -4.665 -13.410 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.784 -3.135 -12.571 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.035 -3.471 -13.530 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.162 -3.683 -14.856 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.324 -1.485 -13.869 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.778 -1.236 -13.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.789 -0.261 -15.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.662 -1.529 -15.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.160 -1.771 -16.005 1.00 0.00 H new ATOM 22 N LYS A 2 -17.430 -3.246 -8.820 1.00 0.00 N ATOM 23 CA LYS A 2 -17.895 -1.962 -8.204 1.00 0.00 C ATOM 24 C LYS A 2 -18.299 -2.189 -6.738 1.00 0.00 C ATOM 25 O LYS A 2 -19.046 -3.101 -6.438 1.00 0.00 O ATOM 26 CB LYS A 2 -19.107 -1.528 -9.036 1.00 0.00 C ATOM 27 CG LYS A 2 -19.313 -0.020 -8.896 1.00 0.00 C ATOM 28 CD LYS A 2 -20.596 0.389 -9.621 1.00 0.00 C ATOM 29 CE LYS A 2 -20.736 1.914 -9.582 1.00 0.00 C ATOM 30 NZ LYS A 2 -21.970 2.223 -10.365 1.00 0.00 N ATOM 0 H LYS A 2 -17.727 -4.087 -8.326 1.00 0.00 H new ATOM 0 HA LYS A 2 -17.113 -1.203 -8.203 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -18.954 -1.788 -10.083 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -19.998 -2.059 -8.703 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -19.375 0.253 -7.843 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -18.460 0.515 -9.314 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -20.570 0.041 -10.654 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -21.459 -0.079 -9.148 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -20.822 2.274 -8.557 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.863 2.399 -10.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -22.124 3.251 -10.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -21.858 1.877 -11.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -22.787 1.756 -9.923 1.00 0.00 H new ATOM 44 N GLY A 171 -17.809 -1.366 -5.838 1.00 0.00 N ATOM 45 CA GLY A 171 -18.152 -1.512 -4.386 1.00 0.00 C ATOM 46 C GLY A 171 -17.585 -2.828 -3.836 1.00 0.00 C ATOM 47 O GLY A 171 -18.295 -3.596 -3.213 1.00 0.00 O ATOM 0 H GLY A 171 -17.180 -0.592 -6.051 1.00 0.00 H new ATOM 0 HA2 GLY A 171 -17.748 -0.670 -3.823 1.00 0.00 H new ATOM 0 HA3 GLY A 171 -19.234 -1.492 -4.257 1.00 0.00 H new ATOM 51 N PHE A 172 -16.320 -3.088 -4.064 1.00 0.00 N ATOM 52 CA PHE A 172 -15.698 -4.351 -3.559 1.00 0.00 C ATOM 53 C PHE A 172 -14.795 -4.044 -2.357 1.00 0.00 C ATOM 54 O PHE A 172 -14.021 -3.104 -2.408 1.00 0.00 O ATOM 55 CB PHE A 172 -14.869 -4.895 -4.729 1.00 0.00 C ATOM 56 CG PHE A 172 -14.762 -6.399 -4.626 1.00 0.00 C ATOM 57 CD1 PHE A 172 -13.803 -6.981 -3.785 1.00 0.00 C ATOM 58 CD2 PHE A 172 -15.623 -7.214 -5.372 1.00 0.00 C ATOM 59 CE1 PHE A 172 -13.706 -8.373 -3.691 1.00 0.00 C ATOM 60 CE2 PHE A 172 -15.525 -8.608 -5.278 1.00 0.00 C ATOM 61 CZ PHE A 172 -14.566 -9.187 -4.437 1.00 0.00 C ATOM 0 H PHE A 172 -15.689 -2.476 -4.581 1.00 0.00 H new ATOM 0 HA PHE A 172 -16.444 -5.073 -3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -15.334 -4.618 -5.675 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -13.874 -4.449 -4.720 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -13.139 -6.354 -3.209 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -16.363 -6.767 -6.020 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -12.967 -8.820 -3.042 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -16.189 -9.236 -5.854 1.00 0.00 H new ATOM 0 HZ PHE A 172 -14.490 -10.262 -4.364 1.00 0.00 H new ATOM 71 N PRO A 173 -14.915 -4.842 -1.315 1.00 0.00 N ATOM 72 CA PRO A 173 -14.083 -4.640 -0.091 1.00 0.00 C ATOM 73 C PRO A 173 -12.635 -5.108 -0.337 1.00 0.00 C ATOM 74 O PRO A 173 -12.151 -6.036 0.287 1.00 0.00 O ATOM 75 CB PRO A 173 -14.791 -5.494 0.963 1.00 0.00 C ATOM 76 CG PRO A 173 -15.519 -6.549 0.196 1.00 0.00 C ATOM 77 CD PRO A 173 -15.823 -5.993 -1.168 1.00 0.00 C ATOM 0 HA PRO A 173 -13.999 -3.597 0.213 1.00 0.00 H new ATOM 0 HB2 PRO A 173 -14.075 -5.936 1.656 1.00 0.00 H new ATOM 0 HB3 PRO A 173 -15.480 -4.894 1.557 1.00 0.00 H new ATOM 0 HG2 PRO A 173 -14.912 -7.451 0.115 1.00 0.00 H new ATOM 0 HG3 PRO A 173 -16.439 -6.829 0.709 1.00 0.00 H new ATOM 0 HD2 PRO A 173 -15.649 -6.736 -1.946 1.00 0.00 H new ATOM 0 HD3 PRO A 173 -16.866 -5.687 -1.247 1.00 0.00 H new ATOM 85 N PHE A 174 -11.943 -4.465 -1.247 1.00 0.00 N ATOM 86 CA PHE A 174 -10.528 -4.846 -1.556 1.00 0.00 C ATOM 87 C PHE A 174 -9.544 -3.715 -1.217 1.00 0.00 C ATOM 88 O PHE A 174 -8.363 -3.961 -1.056 1.00 0.00 O ATOM 89 CB PHE A 174 -10.508 -5.153 -3.056 1.00 0.00 C ATOM 90 CG PHE A 174 -9.417 -6.155 -3.353 1.00 0.00 C ATOM 91 CD1 PHE A 174 -9.636 -7.519 -3.125 1.00 0.00 C ATOM 92 CD2 PHE A 174 -8.185 -5.717 -3.852 1.00 0.00 C ATOM 93 CE1 PHE A 174 -8.623 -8.445 -3.398 1.00 0.00 C ATOM 94 CE2 PHE A 174 -7.172 -6.644 -4.126 1.00 0.00 C ATOM 95 CZ PHE A 174 -7.391 -8.007 -3.899 1.00 0.00 C ATOM 0 H PHE A 174 -12.303 -3.683 -1.795 1.00 0.00 H new ATOM 0 HA PHE A 174 -10.212 -5.701 -0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 174 -11.474 -5.548 -3.370 1.00 0.00 H new ATOM 0 HB3 PHE A 174 -10.339 -4.237 -3.623 1.00 0.00 H new ATOM 0 HD1 PHE A 174 -10.586 -7.856 -2.739 1.00 0.00 H new ATOM 0 HD2 PHE A 174 -8.016 -4.665 -4.026 1.00 0.00 H new ATOM 0 HE1 PHE A 174 -8.791 -9.497 -3.222 1.00 0.00 H new ATOM 0 HE2 PHE A 174 -6.222 -6.307 -4.513 1.00 0.00 H new ATOM 0 HZ PHE A 174 -6.609 -8.722 -4.110 1.00 0.00 H new ATOM 105 N SER A 175 -10.015 -2.494 -1.108 1.00 0.00 N ATOM 106 CA SER A 175 -9.111 -1.340 -0.777 1.00 0.00 C ATOM 107 C SER A 175 -8.403 -1.565 0.563 1.00 0.00 C ATOM 108 O SER A 175 -7.263 -1.178 0.732 1.00 0.00 O ATOM 109 CB SER A 175 -10.006 -0.099 -0.721 1.00 0.00 C ATOM 110 OG SER A 175 -10.721 0.020 -1.947 1.00 0.00 O ATOM 0 H SER A 175 -10.996 -2.244 -1.235 1.00 0.00 H new ATOM 0 HA SER A 175 -8.327 -1.227 -1.525 1.00 0.00 H new ATOM 0 HB2 SER A 175 -10.703 -0.176 0.114 1.00 0.00 H new ATOM 0 HB3 SER A 175 -9.402 0.792 -0.551 1.00 0.00 H new ATOM 0 HG SER A 175 -11.297 0.813 -1.914 1.00 0.00 H new ATOM 116 N ILE A 176 -9.068 -2.200 1.499 1.00 0.00 N ATOM 117 CA ILE A 176 -8.440 -2.477 2.835 1.00 0.00 C ATOM 118 C ILE A 176 -7.248 -3.423 2.619 1.00 0.00 C ATOM 119 O ILE A 176 -6.197 -3.253 3.209 1.00 0.00 O ATOM 120 CB ILE A 176 -9.535 -3.140 3.694 1.00 0.00 C ATOM 121 CG1 ILE A 176 -10.669 -2.140 3.955 1.00 0.00 C ATOM 122 CG2 ILE A 176 -8.956 -3.591 5.041 1.00 0.00 C ATOM 123 CD1 ILE A 176 -11.985 -2.893 4.167 1.00 0.00 C ATOM 0 H ILE A 176 -10.024 -2.541 1.396 1.00 0.00 H new ATOM 0 HA ILE A 176 -8.072 -1.578 3.329 1.00 0.00 H new ATOM 0 HB ILE A 176 -9.918 -4.006 3.154 1.00 0.00 H new ATOM 0 HG12 ILE A 176 -10.439 -1.536 4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 176 -10.763 -1.455 3.113 1.00 0.00 H new ATOM 0 HG21 ILE A 176 -9.741 -4.057 5.637 1.00 0.00 H new ATOM 0 HG22 ILE A 176 -8.155 -4.310 4.870 1.00 0.00 H new ATOM 0 HG23 ILE A 176 -8.561 -2.727 5.575 1.00 0.00 H new ATOM 0 HD11 ILE A 176 -12.787 -2.179 4.352 1.00 0.00 H new ATOM 0 HD12 ILE A 176 -12.217 -3.477 3.277 1.00 0.00 H new ATOM 0 HD13 ILE A 176 -11.889 -3.560 5.024 1.00 0.00 H new ATOM 135 N PHE A 177 -7.415 -4.406 1.759 1.00 0.00 N ATOM 136 CA PHE A 177 -6.318 -5.378 1.457 1.00 0.00 C ATOM 137 C PHE A 177 -5.239 -4.685 0.615 1.00 0.00 C ATOM 138 O PHE A 177 -4.074 -5.000 0.733 1.00 0.00 O ATOM 139 CB PHE A 177 -6.963 -6.516 0.655 1.00 0.00 C ATOM 140 CG PHE A 177 -7.910 -7.306 1.531 1.00 0.00 C ATOM 141 CD1 PHE A 177 -7.407 -8.158 2.521 1.00 0.00 C ATOM 142 CD2 PHE A 177 -9.293 -7.186 1.349 1.00 0.00 C ATOM 143 CE1 PHE A 177 -8.286 -8.888 3.330 1.00 0.00 C ATOM 144 CE2 PHE A 177 -10.172 -7.916 2.157 1.00 0.00 C ATOM 145 CZ PHE A 177 -9.668 -8.767 3.149 1.00 0.00 C ATOM 0 H PHE A 177 -8.281 -4.575 1.247 1.00 0.00 H new ATOM 0 HA PHE A 177 -5.848 -5.754 2.366 1.00 0.00 H new ATOM 0 HB2 PHE A 177 -7.503 -6.107 -0.199 1.00 0.00 H new ATOM 0 HB3 PHE A 177 -6.190 -7.174 0.258 1.00 0.00 H new ATOM 0 HD1 PHE A 177 -6.340 -8.252 2.661 1.00 0.00 H new ATOM 0 HD2 PHE A 177 -9.682 -6.530 0.585 1.00 0.00 H new ATOM 0 HE1 PHE A 177 -7.897 -9.545 4.094 1.00 0.00 H new ATOM 0 HE2 PHE A 177 -11.239 -7.823 2.016 1.00 0.00 H new ATOM 0 HZ PHE A 177 -10.346 -9.329 3.774 1.00 0.00 H new ATOM 155 N LEU A 178 -5.620 -3.740 -0.221 1.00 0.00 N ATOM 156 CA LEU A 178 -4.624 -3.013 -1.069 1.00 0.00 C ATOM 157 C LEU A 178 -3.659 -2.254 -0.161 1.00 0.00 C ATOM 158 O LEU A 178 -2.464 -2.292 -0.361 1.00 0.00 O ATOM 159 CB LEU A 178 -5.425 -2.044 -1.952 1.00 0.00 C ATOM 160 CG LEU A 178 -6.010 -2.788 -3.159 1.00 0.00 C ATOM 161 CD1 LEU A 178 -6.956 -1.860 -3.928 1.00 0.00 C ATOM 162 CD2 LEU A 178 -4.878 -3.238 -4.088 1.00 0.00 C ATOM 0 H LEU A 178 -6.587 -3.443 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 178 -4.038 -3.691 -1.689 1.00 0.00 H new ATOM 0 HB2 LEU A 178 -6.228 -1.590 -1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 178 -4.781 -1.233 -2.292 1.00 0.00 H new ATOM 0 HG LEU A 178 -6.561 -3.661 -2.807 1.00 0.00 H new ATOM 0 HD11 LEU A 178 -7.370 -2.391 -4.785 1.00 0.00 H new ATOM 0 HD12 LEU A 178 -7.766 -1.542 -3.272 1.00 0.00 H new ATOM 0 HD13 LEU A 178 -6.405 -0.985 -4.275 1.00 0.00 H new ATOM 0 HD21 LEU A 178 -5.298 -3.766 -4.944 1.00 0.00 H new ATOM 0 HD22 LEU A 178 -4.324 -2.366 -4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 178 -4.205 -3.903 -3.546 1.00 0.00 H new ATOM 174 N LEU A 179 -4.184 -1.586 0.838 1.00 0.00 N ATOM 175 CA LEU A 179 -3.320 -0.826 1.797 1.00 0.00 C ATOM 176 C LEU A 179 -2.525 -1.833 2.638 1.00 0.00 C ATOM 177 O LEU A 179 -1.333 -1.674 2.833 1.00 0.00 O ATOM 178 CB LEU A 179 -4.282 -0.007 2.672 1.00 0.00 C ATOM 179 CG LEU A 179 -3.668 1.362 2.986 1.00 0.00 C ATOM 180 CD1 LEU A 179 -4.786 2.386 3.201 1.00 0.00 C ATOM 181 CD2 LEU A 179 -2.817 1.269 4.258 1.00 0.00 C ATOM 0 H LEU A 179 -5.184 -1.534 1.032 1.00 0.00 H new ATOM 0 HA LEU A 179 -2.607 -0.169 1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 179 -5.234 0.122 2.158 1.00 0.00 H new ATOM 0 HB3 LEU A 179 -4.490 -0.543 3.598 1.00 0.00 H new ATOM 0 HG LEU A 179 -3.040 1.673 2.151 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -4.350 3.360 3.424 1.00 0.00 H new ATOM 0 HD12 LEU A 179 -5.392 2.458 2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 179 -5.414 2.070 4.034 1.00 0.00 H new ATOM 0 HD21 LEU A 179 -2.383 2.244 4.477 1.00 0.00 H new ATOM 0 HD22 LEU A 179 -3.444 0.955 5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 179 -2.019 0.542 4.109 1.00 0.00 H new ATOM 193 N ALA A 180 -3.182 -2.872 3.116 1.00 0.00 N ATOM 194 CA ALA A 180 -2.481 -3.914 3.930 1.00 0.00 C ATOM 195 C ALA A 180 -1.368 -4.531 3.074 1.00 0.00 C ATOM 196 O ALA A 180 -0.257 -4.723 3.537 1.00 0.00 O ATOM 197 CB ALA A 180 -3.546 -4.961 4.279 1.00 0.00 C ATOM 0 H ALA A 180 -4.178 -3.039 2.974 1.00 0.00 H new ATOM 0 HA ALA A 180 -2.028 -3.511 4.836 1.00 0.00 H new ATOM 0 HB1 ALA A 180 -3.095 -5.754 4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 180 -4.347 -4.489 4.848 1.00 0.00 H new ATOM 0 HB3 ALA A 180 -3.953 -5.385 3.361 1.00 0.00 H new ATOM 203 N LEU A 181 -1.659 -4.824 1.823 1.00 0.00 N ATOM 204 CA LEU A 181 -0.618 -5.411 0.924 1.00 0.00 C ATOM 205 C LEU A 181 0.405 -4.333 0.536 1.00 0.00 C ATOM 206 O LEU A 181 1.574 -4.633 0.378 1.00 0.00 O ATOM 207 CB LEU A 181 -1.354 -5.937 -0.314 1.00 0.00 C ATOM 208 CG LEU A 181 -0.509 -7.018 -0.999 1.00 0.00 C ATOM 209 CD1 LEU A 181 -0.781 -8.379 -0.350 1.00 0.00 C ATOM 210 CD2 LEU A 181 -0.872 -7.086 -2.486 1.00 0.00 C ATOM 0 H LEU A 181 -2.572 -4.681 1.391 1.00 0.00 H new ATOM 0 HA LEU A 181 -0.072 -6.216 1.416 1.00 0.00 H new ATOM 0 HB2 LEU A 181 -2.322 -6.347 -0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 181 -1.548 -5.119 -1.008 1.00 0.00 H new ATOM 0 HG LEU A 181 0.546 -6.769 -0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 181 -0.178 -9.143 -0.841 1.00 0.00 H new ATOM 0 HD12 LEU A 181 -0.522 -8.336 0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 181 -1.837 -8.628 -0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 181 -0.271 -7.854 -2.972 1.00 0.00 H new ATOM 0 HD22 LEU A 181 -1.929 -7.331 -2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 181 -0.675 -6.121 -2.953 1.00 0.00 H new ATOM 222 N LEU A 182 -0.015 -3.089 0.386 1.00 0.00 N ATOM 223 CA LEU A 182 0.953 -2.007 0.015 1.00 0.00 C ATOM 224 C LEU A 182 2.043 -1.888 1.084 1.00 0.00 C ATOM 225 O LEU A 182 3.199 -1.742 0.755 1.00 0.00 O ATOM 226 CB LEU A 182 0.163 -0.696 -0.087 1.00 0.00 C ATOM 227 CG LEU A 182 0.509 0.000 -1.406 1.00 0.00 C ATOM 228 CD1 LEU A 182 -0.326 -0.602 -2.539 1.00 0.00 C ATOM 229 CD2 LEU A 182 0.206 1.497 -1.292 1.00 0.00 C ATOM 0 H LEU A 182 -0.981 -2.784 0.505 1.00 0.00 H new ATOM 0 HA LEU A 182 1.438 -2.234 -0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 182 -0.907 -0.898 -0.038 1.00 0.00 H new ATOM 0 HB3 LEU A 182 0.403 -0.046 0.755 1.00 0.00 H new ATOM 0 HG LEU A 182 1.568 -0.142 -1.620 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -0.078 -0.105 -3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 182 -0.110 -1.667 -2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -1.385 -0.463 -2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 182 0.453 1.991 -2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.853 1.638 -1.075 1.00 0.00 H new ATOM 0 HD23 LEU A 182 0.802 1.929 -0.488 1.00 0.00 H new ATOM 241 N SER A 183 1.699 -1.961 2.350 1.00 0.00 N ATOM 242 CA SER A 183 2.750 -1.861 3.418 1.00 0.00 C ATOM 243 C SER A 183 3.745 -3.025 3.276 1.00 0.00 C ATOM 244 O SER A 183 4.928 -2.878 3.525 1.00 0.00 O ATOM 245 CB SER A 183 2.009 -1.928 4.756 1.00 0.00 C ATOM 246 OG SER A 183 2.899 -1.546 5.799 1.00 0.00 O ATOM 0 H SER A 183 0.745 -2.084 2.689 1.00 0.00 H new ATOM 0 HA SER A 183 3.322 -0.936 3.343 1.00 0.00 H new ATOM 0 HB2 SER A 183 1.142 -1.267 4.740 1.00 0.00 H new ATOM 0 HB3 SER A 183 1.637 -2.938 4.930 1.00 0.00 H new ATOM 0 HG SER A 183 2.431 -1.585 6.659 1.00 0.00 H new ATOM 252 N CYS A 184 3.254 -4.168 2.868 1.00 0.00 N ATOM 253 CA CYS A 184 4.127 -5.371 2.684 1.00 0.00 C ATOM 254 C CYS A 184 4.924 -5.286 1.370 1.00 0.00 C ATOM 255 O CYS A 184 6.003 -5.836 1.283 1.00 0.00 O ATOM 256 CB CYS A 184 3.171 -6.569 2.655 1.00 0.00 C ATOM 257 SG CYS A 184 2.633 -6.957 4.340 1.00 0.00 S ATOM 0 H CYS A 184 2.269 -4.322 2.651 1.00 0.00 H new ATOM 0 HA CYS A 184 4.862 -5.453 3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 184 2.307 -6.343 2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 184 3.667 -7.433 2.213 1.00 0.00 H new ATOM 0 HG CYS A 184 1.821 -7.972 4.313 1.00 0.00 H new ATOM 263 N ILE A 185 4.412 -4.616 0.354 1.00 0.00 N ATOM 264 CA ILE A 185 5.156 -4.510 -0.952 1.00 0.00 C ATOM 265 C ILE A 185 5.951 -3.197 -1.062 1.00 0.00 C ATOM 266 O ILE A 185 6.846 -3.091 -1.880 1.00 0.00 O ATOM 267 CB ILE A 185 4.115 -4.614 -2.086 1.00 0.00 C ATOM 268 CG1 ILE A 185 3.108 -3.456 -2.022 1.00 0.00 C ATOM 269 CG2 ILE A 185 3.362 -5.946 -2.002 1.00 0.00 C ATOM 270 CD1 ILE A 185 3.331 -2.505 -3.202 1.00 0.00 C ATOM 0 H ILE A 185 3.511 -4.138 0.374 1.00 0.00 H new ATOM 0 HA ILE A 185 5.889 -5.314 -1.020 1.00 0.00 H new ATOM 0 HB ILE A 185 4.653 -4.559 -3.033 1.00 0.00 H new ATOM 0 HG12 ILE A 185 2.090 -3.846 -2.045 1.00 0.00 H new ATOM 0 HG13 ILE A 185 3.221 -2.916 -1.082 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.632 -6.003 -2.809 1.00 0.00 H new ATOM 0 HG22 ILE A 185 4.069 -6.770 -2.094 1.00 0.00 H new ATOM 0 HG23 ILE A 185 2.849 -6.014 -1.043 1.00 0.00 H new ATOM 0 HD11 ILE A 185 2.613 -1.686 -3.150 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.343 -2.103 -3.159 1.00 0.00 H new ATOM 0 HD13 ILE A 185 3.195 -3.048 -4.137 1.00 0.00 H new ATOM 282 N THR A 186 5.643 -2.211 -0.257 1.00 0.00 N ATOM 283 CA THR A 186 6.386 -0.907 -0.313 1.00 0.00 C ATOM 284 C THR A 186 7.778 -1.069 0.317 1.00 0.00 C ATOM 285 O THR A 186 8.747 -0.540 -0.190 1.00 0.00 O ATOM 286 CB THR A 186 5.523 0.100 0.469 1.00 0.00 C ATOM 287 OG1 THR A 186 4.325 0.351 -0.256 1.00 0.00 O ATOM 288 CG2 THR A 186 6.274 1.421 0.662 1.00 0.00 C ATOM 0 H THR A 186 4.903 -2.251 0.444 1.00 0.00 H new ATOM 0 HA THR A 186 6.546 -0.565 -1.336 1.00 0.00 H new ATOM 0 HB THR A 186 5.294 -0.322 1.447 1.00 0.00 H new ATOM 0 HG1 THR A 186 3.621 -0.256 0.055 1.00 0.00 H new ATOM 0 HG21 THR A 186 5.647 2.119 1.217 1.00 0.00 H new ATOM 0 HG22 THR A 186 7.194 1.239 1.218 1.00 0.00 H new ATOM 0 HG23 THR A 186 6.517 1.847 -0.311 1.00 0.00 H new ATOM 296 N VAL A 187 7.884 -1.795 1.410 1.00 0.00 N ATOM 297 CA VAL A 187 9.218 -1.995 2.071 1.00 0.00 C ATOM 298 C VAL A 187 10.221 -2.675 1.110 1.00 0.00 C ATOM 299 O VAL A 187 11.309 -2.160 0.931 1.00 0.00 O ATOM 300 CB VAL A 187 8.952 -2.855 3.322 1.00 0.00 C ATOM 301 CG1 VAL A 187 10.275 -3.254 3.983 1.00 0.00 C ATOM 302 CG2 VAL A 187 8.117 -2.058 4.332 1.00 0.00 C ATOM 0 H VAL A 187 7.102 -2.258 1.873 1.00 0.00 H new ATOM 0 HA VAL A 187 9.672 -1.043 2.346 1.00 0.00 H new ATOM 0 HB VAL A 187 8.412 -3.751 3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 187 10.072 -3.861 4.865 1.00 0.00 H new ATOM 0 HG12 VAL A 187 10.876 -3.828 3.278 1.00 0.00 H new ATOM 0 HG13 VAL A 187 10.820 -2.357 4.277 1.00 0.00 H new ATOM 0 HG21 VAL A 187 7.932 -2.670 5.215 1.00 0.00 H new ATOM 0 HG22 VAL A 187 8.659 -1.158 4.622 1.00 0.00 H new ATOM 0 HG23 VAL A 187 7.166 -1.779 3.878 1.00 0.00 H new ATOM 312 N PRO A 188 9.848 -3.801 0.519 1.00 0.00 N ATOM 313 CA PRO A 188 10.766 -4.518 -0.424 1.00 0.00 C ATOM 314 C PRO A 188 10.964 -3.792 -1.769 1.00 0.00 C ATOM 315 O PRO A 188 11.739 -4.254 -2.587 1.00 0.00 O ATOM 316 CB PRO A 188 10.087 -5.867 -0.639 1.00 0.00 C ATOM 317 CG PRO A 188 8.643 -5.618 -0.368 1.00 0.00 C ATOM 318 CD PRO A 188 8.570 -4.520 0.656 1.00 0.00 C ATOM 0 HA PRO A 188 11.771 -4.588 -0.008 1.00 0.00 H new ATOM 0 HB2 PRO A 188 10.241 -6.229 -1.655 1.00 0.00 H new ATOM 0 HB3 PRO A 188 10.490 -6.624 0.034 1.00 0.00 H new ATOM 0 HG2 PRO A 188 8.124 -5.328 -1.282 1.00 0.00 H new ATOM 0 HG3 PRO A 188 8.159 -6.522 0.001 1.00 0.00 H new ATOM 0 HD2 PRO A 188 7.722 -3.861 0.471 1.00 0.00 H new ATOM 0 HD3 PRO A 188 8.447 -4.923 1.661 1.00 0.00 H new ATOM 326 N VAL A 189 10.297 -2.683 -2.017 1.00 0.00 N ATOM 327 CA VAL A 189 10.482 -1.963 -3.326 1.00 0.00 C ATOM 328 C VAL A 189 11.948 -1.535 -3.523 1.00 0.00 C ATOM 329 O VAL A 189 12.423 -1.444 -4.642 1.00 0.00 O ATOM 330 CB VAL A 189 9.515 -0.762 -3.305 1.00 0.00 C ATOM 331 CG1 VAL A 189 10.134 0.450 -2.597 1.00 0.00 C ATOM 332 CG2 VAL A 189 9.164 -0.376 -4.746 1.00 0.00 C ATOM 0 H VAL A 189 9.636 -2.247 -1.374 1.00 0.00 H new ATOM 0 HA VAL A 189 10.256 -2.611 -4.172 1.00 0.00 H new ATOM 0 HB VAL A 189 8.621 -1.056 -2.756 1.00 0.00 H new ATOM 0 HG11 VAL A 189 9.423 1.276 -2.602 1.00 0.00 H new ATOM 0 HG12 VAL A 189 10.376 0.186 -1.568 1.00 0.00 H new ATOM 0 HG13 VAL A 189 11.043 0.750 -3.118 1.00 0.00 H new ATOM 0 HG21 VAL A 189 8.480 0.473 -4.739 1.00 0.00 H new ATOM 0 HG22 VAL A 189 10.074 -0.105 -5.282 1.00 0.00 H new ATOM 0 HG23 VAL A 189 8.688 -1.221 -5.243 1.00 0.00 H new ATOM 342 N SER A 190 12.659 -1.290 -2.447 1.00 0.00 N ATOM 343 CA SER A 190 14.101 -0.882 -2.537 1.00 0.00 C ATOM 344 C SER A 190 14.907 -1.999 -3.210 1.00 0.00 C ATOM 345 O SER A 190 15.777 -1.748 -4.021 1.00 0.00 O ATOM 346 CB SER A 190 14.579 -0.669 -1.094 1.00 0.00 C ATOM 347 OG SER A 190 13.668 0.182 -0.405 1.00 0.00 O ATOM 0 H SER A 190 12.297 -1.356 -1.496 1.00 0.00 H new ATOM 0 HA SER A 190 14.231 0.025 -3.128 1.00 0.00 H new ATOM 0 HB2 SER A 190 14.654 -1.628 -0.581 1.00 0.00 H new ATOM 0 HB3 SER A 190 15.576 -0.227 -1.093 1.00 0.00 H new ATOM 0 HG SER A 190 13.976 0.314 0.516 1.00 0.00 H new ATOM 353 N ALA A 191 14.597 -3.227 -2.872 1.00 0.00 N ATOM 354 CA ALA A 191 15.303 -4.406 -3.467 1.00 0.00 C ATOM 355 C ALA A 191 14.677 -4.806 -4.816 1.00 0.00 C ATOM 356 O ALA A 191 15.259 -5.573 -5.557 1.00 0.00 O ATOM 357 CB ALA A 191 15.147 -5.533 -2.441 1.00 0.00 C ATOM 0 H ALA A 191 13.871 -3.466 -2.197 1.00 0.00 H new ATOM 0 HA ALA A 191 16.350 -4.184 -3.671 1.00 0.00 H new ATOM 0 HB1 ALA A 191 15.641 -6.432 -2.810 1.00 0.00 H new ATOM 0 HB2 ALA A 191 15.601 -5.231 -1.497 1.00 0.00 H new ATOM 0 HB3 ALA A 191 14.088 -5.739 -2.285 1.00 0.00 H new ATOM 363 N ALA A 192 13.510 -4.296 -5.137 1.00 0.00 N ATOM 364 CA ALA A 192 12.848 -4.641 -6.436 1.00 0.00 C ATOM 365 C ALA A 192 13.491 -3.854 -7.588 1.00 0.00 C ATOM 366 O ALA A 192 13.774 -4.408 -8.632 1.00 0.00 O ATOM 367 CB ALA A 192 11.376 -4.251 -6.269 1.00 0.00 C ATOM 0 H ALA A 192 12.984 -3.650 -4.549 1.00 0.00 H new ATOM 0 HA ALA A 192 12.955 -5.699 -6.676 1.00 0.00 H new ATOM 0 HB1 ALA A 192 10.833 -4.478 -7.187 1.00 0.00 H new ATOM 0 HB2 ALA A 192 10.942 -4.813 -5.442 1.00 0.00 H new ATOM 0 HB3 ALA A 192 11.304 -3.184 -6.059 1.00 0.00 H new ATOM 373 N GLN A 193 13.724 -2.573 -7.404 1.00 0.00 N ATOM 374 CA GLN A 193 14.353 -1.749 -8.490 1.00 0.00 C ATOM 375 C GLN A 193 15.828 -2.141 -8.691 1.00 0.00 C ATOM 376 O GLN A 193 16.332 -2.087 -9.797 1.00 0.00 O ATOM 377 CB GLN A 193 14.214 -0.282 -8.052 1.00 0.00 C ATOM 378 CG GLN A 193 15.114 0.024 -6.845 1.00 0.00 C ATOM 379 CD GLN A 193 14.597 1.267 -6.119 1.00 0.00 C ATOM 380 OE1 GLN A 193 15.080 2.359 -6.340 1.00 0.00 O ATOM 381 NE2 GLN A 193 13.626 1.145 -5.255 1.00 0.00 N ATOM 0 H GLN A 193 13.506 -2.063 -6.548 1.00 0.00 H new ATOM 0 HA GLN A 193 13.862 -1.914 -9.449 1.00 0.00 H new ATOM 0 HB2 GLN A 193 14.477 0.375 -8.881 1.00 0.00 H new ATOM 0 HB3 GLN A 193 13.175 -0.073 -7.797 1.00 0.00 H new ATOM 0 HG2 GLN A 193 15.128 -0.827 -6.164 1.00 0.00 H new ATOM 0 HG3 GLN A 193 16.140 0.184 -7.176 1.00 0.00 H new ATOM 0 HE21 GLN A 193 13.221 0.228 -5.070 1.00 0.00 H new ATOM 0 HE22 GLN A 193 13.273 1.967 -4.765 1.00 0.00 H new ATOM 390 N VAL A 194 16.515 -2.536 -7.639 1.00 0.00 N ATOM 391 CA VAL A 194 17.958 -2.935 -7.780 1.00 0.00 C ATOM 392 C VAL A 194 18.106 -4.384 -8.292 1.00 0.00 C ATOM 393 O VAL A 194 19.211 -4.843 -8.516 1.00 0.00 O ATOM 394 CB VAL A 194 18.615 -2.763 -6.395 1.00 0.00 C ATOM 395 CG1 VAL A 194 18.553 -1.296 -5.956 1.00 0.00 C ATOM 396 CG2 VAL A 194 17.917 -3.632 -5.342 1.00 0.00 C ATOM 0 H VAL A 194 16.140 -2.599 -6.692 1.00 0.00 H new ATOM 0 HA VAL A 194 18.449 -2.304 -8.521 1.00 0.00 H new ATOM 0 HB VAL A 194 19.655 -3.078 -6.480 1.00 0.00 H new ATOM 0 HG11 VAL A 194 19.020 -1.189 -4.977 1.00 0.00 H new ATOM 0 HG12 VAL A 194 19.082 -0.677 -6.680 1.00 0.00 H new ATOM 0 HG13 VAL A 194 17.512 -0.977 -5.898 1.00 0.00 H new ATOM 0 HG21 VAL A 194 18.401 -3.491 -4.375 1.00 0.00 H new ATOM 0 HG22 VAL A 194 16.869 -3.343 -5.269 1.00 0.00 H new ATOM 0 HG23 VAL A 194 17.985 -4.680 -5.632 1.00 0.00 H new ATOM 406 N LYS A 195 17.018 -5.097 -8.484 1.00 0.00 N ATOM 407 CA LYS A 195 17.097 -6.506 -8.986 1.00 0.00 C ATOM 408 C LYS A 195 16.675 -6.562 -10.462 1.00 0.00 C ATOM 409 O LYS A 195 17.436 -7.095 -11.251 1.00 0.00 O ATOM 410 CB LYS A 195 16.135 -7.312 -8.104 1.00 0.00 C ATOM 411 CG LYS A 195 16.255 -8.808 -8.428 1.00 0.00 C ATOM 412 CD LYS A 195 17.142 -9.504 -7.387 1.00 0.00 C ATOM 413 CE LYS A 195 16.295 -10.460 -6.536 1.00 0.00 C ATOM 414 NZ LYS A 195 15.769 -9.641 -5.403 1.00 0.00 N ATOM 415 OXT LYS A 195 15.600 -6.072 -10.780 1.00 0.00 O ATOM 0 H LYS A 195 16.071 -4.758 -8.312 1.00 0.00 H new ATOM 0 HA LYS A 195 18.109 -6.908 -8.932 1.00 0.00 H new ATOM 0 HB2 LYS A 195 16.362 -7.140 -7.052 1.00 0.00 H new ATOM 0 HB3 LYS A 195 15.111 -6.977 -8.268 1.00 0.00 H new ATOM 0 HG2 LYS A 195 15.266 -9.266 -8.439 1.00 0.00 H new ATOM 0 HG3 LYS A 195 16.678 -8.939 -9.424 1.00 0.00 H new ATOM 0 HD2 LYS A 195 17.939 -10.056 -7.886 1.00 0.00 H new ATOM 0 HD3 LYS A 195 17.620 -8.761 -6.749 1.00 0.00 H new ATOM 0 HE2 LYS A 195 15.480 -10.886 -7.121 1.00 0.00 H new ATOM 0 HE3 LYS A 195 16.895 -11.293 -6.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 15.182 -10.238 -4.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 16.564 -9.254 -4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 15.194 -8.860 -5.777 1.00 0.00 H new TER 429 LYS A 195